MobleyLab/FreeSolv: Version 0.51

David L. Mobley
Michael Shirts
Nathan Lim
John Chodera
Kyle Beauchamp
Lee-Ping

Publication date

April 2017

DOI

Abstract

Introduces automatically-generated input files for CHARMM, DESMOND, and LAMMPS, and alternate GROMACS files generated via ParmEd rather than acpype Reorganizes (renames) directories containing input files for simulations Provides energy comparison of all automatically generated files in simulation_comparison_input Adds of notebooks directory with IPython notebook which can generate input for hydration calculations on OpenEye platforms like Orio

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MobleyLab/FreeSolv: Version 0.51

Abstract

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MobleyLab/FreeSolv: Version 0.51

Abstract

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